Related papers: Band gap modulation in {\gamma}-graphyne by p-n co…
Using density functional theory, we present a comparative study of the electronic properties of BN-doped graphene monolayer, bilayer, trilayer, and multilayer systems. In addition, we address a superlattice of pristine and BN-doped…
We present here results of our first principles studies of the sulfur doping effects on the electronic and geometric structures of graphitic carbon nitride (g-C3N4). Using the Ab initio thermodynamics approach combined with some kinetic…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
Aharonov-Bohm (AB) interferences in the quantum Hall regime can be achieved, provided that electrons are able to transmit between two edge channels in nanostructures. Pioneering approaches include quantum point contacts in 2DEG systems,…
The electronic properties of graphene nanoribbons (GNRs) can be precisely tuned by chemical doping. Here we demonstrate that amino (NH$_2$) functional groups attached at the edges of chiral GNRs (chGNRs) can efficiently gate the chGNRs and…
Two-dimensional heterostructures combining sp-sp2 hybridization,blending graphene with graphyne-based allotropes, offer substantial potential for enhancing the tunability of electronic and transport properties while providing significant…
Graphene lacks an intrinsic band-gap, which limits its use in electronic applications. Here we demonstrate that periodic arrays of topological defects can open and control a band-gap in a predictable manner governed by defect spacing and…
Graphene is an ideal platform to study many-body effects due to its semimetallic character and the possibility to dope it over a wide range. Here we study the width of graphene's occupied $\pi$-band as a function of doping using…
Doping is a fundamental property of semiconductors and constitutes the basis of modern microelectronic and optoelectronic devices. Their miniaturization requires contactless characterization of doping with nanometer scale resolution. Here,…
We study the electronic band structure of three-dimensional ABC-stacked (rhombohedral) graphdiyne, which is a new planar carbon allotrope recently fabricated. Using the first-principles calculation, we show that the system is a nodal-line…
We investigate the electronic band structure of modulation-doped GaAs/AlGaAs core-shell nanowires for both n- and p-doping. We developed an 8-band Burt-Foreman k.p Hamiltonian approach to describe coupled conduction and valence bands in…
The energy spectrum for a system of atoms in a periodic potential can exhibit a gap in the band structure. We describe a system in which a laser is used to produce a mechanical potential for the atoms, and a standing wave light field is…
We report on the configurations and electronic properties of graphyne and graphdiyne nanoribbons with armchair and zigzag edges investigated with first principles calculations. Our results show that all the nanoribbons are semiconductors…
By means of a multi-scale first-principles approach, a description of the local electronic structure of two-dimensional and narrow phosphorene sheets with various types of modifications is presented. First, a rational argument based on the…
We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…
We model monolayer graphene-like materials with BC$_6$N stoichiometry where the bonding between the B and the N atoms plays an important role for their physical and chemical properties. Two types of BC$_6$N are found based on the BN bonds:…
Layer-dependent electronic and structural properties of emerging graphitic carbon boron compound C3B are investigated using both density functional theory and the GW approximation. We discover that, in contrast to a moderate quasiparticle…
An atomistic to continuum model for a graphene sheet undergoing bending is presented. Under the assumption that the atomic interactions are governed by a harmonic approximation of the 2nd-generation Brenner REBO (reactive empirical…
In this article, we report band structure studies of zigzag graphene nanoribbons (ZGNRs) on introducing defects (sp_3 hybridized carbon atoms) in different concentrations at edges by varying the ratio of sp_3 to sp_2 hybridized carbon…
The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a…